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	hartrees
Energy at 0K	-190.769850
Energy at 298.15K	-190.773336
Nuclear repulsion energy	101.282632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3540	3468	17.84
2	A'	3166	3101	2.29
3	A'	3051	2989	14.84
4	A'	2077	2035	23.98
5	A'	1475	1445	34.92
6	A'	1370	1342	38.51
7	A'	1282	1256	3.27
8	A'	1181	1157	114.02
9	A'	965	945	126.76
10	A'	928	909	61.74
11	A'	613	600	23.67
12	A'	211	207	1.50
13	A"	3122	3059	9.57
14	A"	1024	1004	0.38
15	A"	898	879	43.52
16	A"	624	611	1.94
17	A"	472	462	170.30
18	A"	278	272	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.661	-0.483	0.000
C2	0.000	0.652	0.000
C3	-0.657	1.786	0.000
O4	0.124	-1.759	0.000
H5	1.753	-0.534	0.000
H6	-0.951	2.296	0.929
H7	-0.951	2.296	-0.929
H8	-0.865	-1.725	0.000

	C1	C2	C3	O4	H5	H6	H7	H8
C1		1.3136	2.6241	1.3845	1.0931	3.3442	3.3442	1.9673
C2	1.3136		1.3106	2.4143	2.1168	2.1141	2.1141	2.5294
C3	2.6241	1.3106		3.6300	3.3457	1.0996	1.0996	3.5169
O4	1.3845	2.4143	3.6300		2.0381	4.2966	4.2966	0.9891
H5	1.0931	2.1168	3.3457	2.0381		4.0230	4.0230	2.8756
H6	3.3442	2.1141	1.0996	4.2966	4.0230		1.8576	4.1277
H7	3.3442	2.1141	1.0996	4.2966	4.0230	1.8576		4.1277
H8	1.9673	2.5294	3.5169	0.9891	2.8756	4.1277	4.1277

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	179.887	C1	O4	H8	110.854
C2	C1	O4	126.953	C2	C1	H5	122.913
C2	C3	H6	122.361	C2	C3	H7	122.361
O4	C1	H5	110.135	H6	C3	H7	115.278

All results from a given calculation for C₃H₄O (allenol)

using model chemistry: LSDA/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.116
2	C	0.203
3	C	-0.489
4	O	-0.541
5	H	0.202
6	H	0.178
7	H	0.178
8	H	0.384

	x	y	z	Total
	-1.315	0.923	0.000	1.606
CHELPG
AIM
ESP

	x	y	z
x	4.445	-2.195	0.000
y	-2.195	8.433	0.000
z	0.000	0.000	2.698

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H4O (allenol)

using model chemistry: LSDA/6-31G

States and conformations

All results from a given calculation for C₃H₄O (allenol)